MOLECULAR ORBITAL LIBRARY HAVING EXCLUSIVE MOLECULAR ORBITAL DISTRIBUTION, MOLECULAR ORBITAL DISTRIBUTION REGION EVALUATION METHOD USING SAME, AND SYSTEM USING SAME

摘要

Disclosed herein are a method for constructing an extended R-MO library with mutually exclusive molecular orbital distribution, calculation method of molecular orbital distributing region and a system using the same. The molecular orbital distributing region estimation method using a molecular orbital library with a mutually exclusive orbital distribution can accurately molecular orbital distributing regions in a quantitative manner by means of an extended R-MO library that expresses intrinsic molecular distributing region properties in various patterns. In addition, the coverage of the quantitative molecular orbital distribution estimation method can be extended to the systemic utilization of molecular orbital information in developing materials.

主权项

1. A method for constructing an extended R-MO library (Extended-Region specific-Molecular Orbital Library), comprising:
a) selecting A(1) belonging to a group of materials that have a specific-type molecular orbital and then selecting A(2) if it has a MOD-Dscore value of p or less, as obtained by conducting the following steps i) to iii), with regard to A(1): i) selecting two molecular orbitals to be compared for molecular orbital distributions and computing molecular orbital distributions by quantum chemistry calculation, ii) calculating structural properties of each molecular orbital by means of an RDM (radially discrete mesh) calculation method, followed by matching with the molecular orbital distributions computed in step i) to obtain molecular orbital distributions according to the structural properties, and iii) calculating MOD-Dscore (Molecular Orbital Distribution-Deviation Score) of the following equation 2 by use of the molecular orbital distribution according to structural property obtained in step ii); b) incorporating A (1) and A(2), both determined in a), as constituents A(m) into an R-MO library (Region specific-Molecular Orbital Library); c) calculating respective MOD-Dscore values of A(3), a member selected from the group of the materials, with regard to plural materials already incorporated into the R-MO library(Region specific-Molecular Orbital Library), and incorporating A(3) as a constituent into the R-MO library (Region specific-Molecular Orbital Library) if the MOD-Dscore values are calculated to have a maximum of q or less and a minimum of r or less; d) repeating step c) for all materials of the group to determine whether individual materials can be included within the R-MO library and thus to find the constituents A(m) of the R-MO library; e) calculating MOD-Dscore values of AX(1), one of the candidate materials AX(k) that are not incorporated into the R-MO library, with regard to all the constituents A(m) of the R-MO library obtained in step d), and incorporating AX(1) as an extended constituent Am(k′) into the extended R-MO library (Extended-Region specific-Molecular Orbital Library) of the constituent A(m) if the MOD-Dscore values have a maximum of p′ or greater; and f) repeating step e) for all candidate materials AX(k) to determine whether individual candidate materials can be included within the extended R-MO library, wherein 0.7≦p'0.8, 0.85≦q≦0.95, 0.65≦r≦0.75, and 0.90≦p′<1.0,
MOD-Dscore=1.0−TPD   (Equation 2) (wherein TPD is Equation 3.)TPD=1N∑k=1NProf(Ak)-Prof(Bk)(Equation3) (wherein Prof(Ak) and Prof(Bk) are respective molecular orbital values belonging to RDM(k), and N is a total number of RDM.)